GENERAL INFO

Title: 000065694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 N 2 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -921.910195475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4128 1.6756 -0.9156 3.0770

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8344 -114.4465 -134.1533 -5.2552 -0.4654 -2.8188

JOB |

Energies

Energy Value Units
SCF Done: -921.910212075 Eh
Zero-point correction 0.392940 Eh
Thermal correction to Energy 0.411551 Eh
Thermal correction to Enthalpy 0.412495 Eh
Thermal correction to Gibbs Free Energy 0.348122 Eh
Sum of electronic and zero-point Energies -921.517272 Eh
Sum of electronic and thermal Energies -921.498661 Eh
Sum of electronic and thermal Enthalpies -921.497717 Eh
Sum of electronic and thermal Free Energies -921.562090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4775 -1.5818 -0.9103 3.0771

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2214 -114.9995 -134.0148 -5.6065 0.3733 3.0680

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